2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid

C21H14ClF2N3O4 — CID 121245912

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
SMILESN#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F
InChIInChI=1S/C21H14ClF2N3O4/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14/h1-7,9,11,17,21H,8H2,(H,29,30)
InChIKeyKSGMYCFAJLMUNP-UHFFFAOYSA-N
MW445.81 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid

2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid (PubChem CID 121245912) has the molecular formula C21H14ClF2N3O4 and a molecular weight of 445.81 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
PubChem CID121245912
Molecular FormulaC21H14ClF2N3O4
Molecular Weight445.81 g/mol
Exact Mass445.06
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
SMILESN#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F
InChIInChI=1S/C21H14ClF2N3O4/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14/h1-7,9,11,17,21H,8H2,(H,29,30)
InChIKeyKSGMYCFAJLMUNP-UHFFFAOYSA-N
XLogP3.91
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid (CID 121245912) is 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid is N#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The InChIKey is KSGMYCFAJLMUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O4/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14/h1-7,9,11,17,21H,8H2,(H,29,30).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid has a molecular weight of 445.81 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 121245912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).